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Using an interval branch‐and‐bound algorithm in the Hartree–Fock method
Author(s) -
Lavor Carlile C.,
Cardozo Thiago Messias,
Chaer Nascimento Marco Antonio
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20588
Subject(s) - hartree–fock method , minification , energy minimization , algorithm , interval (graph theory) , wave function , energy (signal processing) , quantum , global optimization , bound state , expression (computer science) , ground state , optimization algorithm , upper and lower bounds , mathematics , quantum mechanics , physics , computational chemistry , chemistry , computer science , mathematical optimization , mathematical analysis , combinatorics , programming language
The Hartree–Fock (HF) method is widely used to obtain atomic and molecular electronic wave functions, based on the minimization of a functional of the energy. We propose to use a deterministic global optimization algorithm, based on a branch‐and‐bound method, that applies techniques of interval arithmetic. This algorithm is applied directly to the minimization of the energy expression derived from the HF method. The proposed approach was successfully applied to the ground state of He and Be atoms. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005